Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.K1 Overall: Anomalous Typing: Suspicious SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.84 V 0.15 C Shift Assignments>> CA :: 28.3826(A) CB :: 33.6298 CG :: 24.7879 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 8.4442 HA :: 4.3287 HB2 :: 1.7139 HB3 :: 1.3657 HG2 :: 1.4075 HG3 :: 1.4099 HD2 :: 1.7170 HE2 :: 2.9744 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.3586 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) SRO Rule Breaks>> (CA > CB : 1.0000) 1.I2 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.99 C Shift Assignments>> CA :: 33.2123(A) CB :: 38.8006 CG1 :: 27.3936 CG2 :: 45.2705(A) CD1 :: 40.6225(A) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 8.2268 HA :: 4.0656 HB :: 1.7357 HG12 :: 1.4111 HG13 :: 1.1247 HG21 :: 0.7862 HG22 :: 0.7862 HG23 :: 0.7862 HD11 :: 0.7895 HD12 :: 0.7895 HD13 :: 0.7895 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 123.6061 Ave N Shift Values>> N :: 121.46(4.28) SRO Rule Breaks>> (CA > CB : 1.0000) (CA > CG2 : 1.0000) (CA > CD1 : 0.9988) (CB > CG2 : 0.9989) (CB > CD1 : 0.9970) (CG1 > CG2 : 0.9944) (CG1 > CD1 : 0.9935) 1.V3 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.71 C 0.28 C Shift Assignments>> CA :: 33.8377(A) CB :: 32.7389 CG1 :: 48.2281(A) CG2 :: 48.4400(A) Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.0721 HA :: 3.8382 HB :: 1.7207 HG11 :: 0.6047 HG12 :: 0.6047 HG13 :: 0.6047 HG21 :: 0.3995 HG22 :: 0.3995 HG23 :: 0.3995 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 125.8212 Ave N Shift Values>> N :: 121.14(4.54) SRO Rule Breaks>> (CA > CG1 : 0.9996) (CA > CG2 : 1.0000) (CB > CG1 : 0.9987) (CB > CG2 : 0.9995) 1.S4 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.78 K 0.21 C Shift Assignments>> CA :: 29.1086(A) CB :: 36.5225(A) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.8217 HA :: 4.5187 HB2 :: 3.4886 HB3 :: 3.5311 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 119.0844 Ave N Shift Values>> N :: 116.28(3.52) 1.C5 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.86 R 0.08 P 0.05 C Shift Assignments>> CA :: 31.8584(A) CB :: 30.0267 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.5850 HA :: 4.3146 HB2 :: 2.6554 HB3 :: 2.5078 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 129.0813 Ave N Shift Values>> N :: 120.17(4.64) 1.R6 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.9 K 0.09 C Shift Assignments>> CA :: 30.6710(A) CB :: 30.8072 CG :: 27.7988 CD :: 43.2067 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 9.1196 HA :: 4.1363 HB2 :: 1.9838 HB3 :: 1.8029 HG2 :: 1.8622 HG3 :: 1.7915 HD2 :: 3.3071 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 130.2553 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) SRO Rule Breaks>> (CA > CB : 0.9995) (CA > CD : 1.0000) 1.I7 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.99 C Shift Assignments>> CA :: 36.4094(A) CB :: 38.2941 CG1 :: 28.5500 CG2 :: 41.5301(A) CD1 :: 46.0053(A) Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.6730 HA :: 3.9613 HB :: 2.5400 HG12 :: 1.6548 HG13 :: 1.0607 HG21 :: 0.9509 HG22 :: 0.9509 HG23 :: 0.9509 HD11 :: 0.8283 HD12 :: 0.8283 HD13 :: 0.8283 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 123.3842 Ave N Shift Values>> N :: 121.46(4.28) SRO Rule Breaks>> (CA > CB : 1.0000) (CA > CG2 : 1.0000) (CA > CD1 : 0.9988) (CB > CG2 : 0.9989) (CB > CD1 : 0.9970) (CG1 > CG2 : 0.9944) (CG1 > CD1 : 0.9935) 1.C8 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.94 R 0.02 I 0.01 P 0.01 C Shift Assignments>> CA :: 30.6688(A) CB :: 33.1698 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.7845 HA :: 4.9843 HB2 :: 3.2810 HB3 :: 2.5335 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 118.6018 Ave N Shift Values>> N :: 120.17(4.64) SRO Rule Breaks>> (CA > CB : 1.0000) 1.K9 Overall: Anomalous Typing: Suspicious SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.97 L 0.02 C Shift Assignments>> CA :: 30.6809(A) CB :: 29.3794 CG :: 25.4130 CE :: 42.1216 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.7784 HA :: 4.3125 HB2 :: 2.2010 HB3 :: 2.0314 HG2 :: 1.3331 HD2 :: 1.6564 HE2 :: 2.9324 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 117.4516 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) SRO Rule Breaks>> (CA > CE : 0.9995) 1.G10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 L 0.3 G 0.07 D 0.06 K 0.03 C 0.03 Y 0.03 I 0.01 C Shift Assignments>> CA :: 43.3535 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.1402 HA2 :: 4.1969 HA3 :: 3.4808 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.3053 Ave N Shift Values>> N :: 109.67(3.87) 1.D11 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.51 L 0.48 C Shift Assignments>> CA :: 24.8368(A) CB :: 39.0106 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.3725 HA :: 4.7223 HB2 :: 2.6150 HB3 :: 2.5392 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.7177 Ave N Shift Values>> N :: 120.65(3.86) SRO Rule Breaks>> (CA > CB : 0.9989) 1.H12 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.98 L 0.01 C Shift Assignments>> CA :: 25.9907(A) CB :: 30.4906 CD2 :: 44.3704(A) CE1 :: 25.6125(A) Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.2605 HA :: 4.5615 HB2 :: 3.3357 HB3 :: 3.0419 HD2 :: 6.8239 HE1 :: 7.8345 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 115.2904 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) SRO Rule Breaks>> (CA > CB : 1.0000) (CE1 > CA : 1.0000) (CE1 > CB : 1.0000) (CE1 > CD2 : 0.9917) 1.W13 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.99 C Shift Assignments>> CA :: 28.7436(A) CB :: 30.1384 CD1 :: 42.0288(A) CE3 :: 36.8314(A) CZ2 :: 30.7281(A) CZ3 :: 38.0334(A) CH2 :: 40.9008(A) Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.3573 HA :: 4.7520 HB2 :: 3.5339 HB3 :: 2.9385 HD1 :: 7.3275 HE1 :: 10.2300 HE3 :: 7.7223 HZ2 :: 7.5097 HZ3 :: 7.1990 HH2 :: 7.2583 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 117.6668 NE1 :: 128.8700 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) SRO Rule Breaks>> (CA > CB : 1.0000) 1.T14 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.79 G 0.18 K 0.01 C Shift Assignments>> CA :: 37.9867(A) CB :: 42.0043(A) CG2 :: 50.8598(A) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.6933 HA :: 5.3294 HB :: 4.3159 HG21 :: 1.4834 HG22 :: 1.4834 HG23 :: 1.4834 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 120.6353 Ave N Shift Values>> N :: 115.42(4.75) SRO Rule Breaks>> (CA > CG2 : 0.9994) (CB > CG2 : 1.0000) 1.T15 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.88 K 0.09 G 0.01 C Shift Assignments>> CA :: 35.6174(A) CB :: 40.8783(A) CG2 :: 50.7432(A) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.7374 HA :: 4.0971 HB :: 4.3190 HG21 :: 1.3322 HG22 :: 1.3322 HG23 :: 1.3322 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 108.0645 Ave N Shift Values>> N :: 115.42(4.75) SRO Rule Breaks>> (CA > CG2 : 0.9994) (CB > CG2 : 1.0000) 1.R16 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.51 G 0.44 L 0.03 C Shift Assignments>> CA :: 26.0313(A) CB :: 30.3245 CG :: 27.0679 CD :: 43.0218 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.9764 HA :: 4.5362 HB2 :: 2.1192 HB3 :: 1.7100 HG2 :: 1.7287 HG3 :: 1.6117 HD2 :: 3.1764 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.9565 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) SRO Rule Breaks>> (CA > CB : 0.9995) (CA > CG : 0.9993) (CA > CD : 1.0000) 1.C17 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.94 R 0.03 P 0.01 C Shift Assignments>> CA :: 30.8889(A) CB :: 31.9158 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.5451 HA :: 4.0156 HB2 :: 3.6892 HB3 :: 2.8408 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 125.7286 Ave N Shift Values>> N :: 120.17(4.64) SRO Rule Breaks>> (CA > CB : 1.0000) 1.P18 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.98 C Shift Assignments>> CA :: 35.8773(A) CB :: 31.8078 CG :: 26.1890 CD :: 50.9125 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.3165 HB2 :: 1.9967 HB3 :: 1.1741 HG2 :: 1.6054 HG3 :: 1.2315 HD2 :: 3.6570 HD3 :: 3.0029 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) SRO Rule Breaks>> (CA > CD : 0.9976) 1.Y19 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.81 G 0.16 L 0.01 C Shift Assignments>> CA :: 28.8963(A) CB :: 37.7830 CD2 :: 49.2004(A) CE2 :: 34.1221(A) Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 9.2793 HA :: 4.7522 HB2 :: 3.3328 HB3 :: 2.9276 HD2 :: 7.1880 HE2 :: 6.9019 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 120.9965 Ave N Shift Values>> N :: 120.52(4.2) SRO Rule Breaks>> (CA > CB : 0.9986) (CE2 > CB : 1.0000) 1.K20 Overall: Anomalous Typing: Suspicious SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 H 0.22 P 0.21 R 0.18 W 0.13 C Shift Assignments>> CA :: 30.6971(A) CG :: 52.0289(A) Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.4792 HA :: 4.0972 HB2 :: 1.8674 HG2 :: 1.4384 HD2 :: 1.6899 HE2 :: 3.0115 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.5321 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) SRO Rule Breaks>> (CA > CG : 1.0000) 1.D21 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 I 0.34 K 0.07 R 0.02 C Shift Assignments>> CA :: 26.9945(A) CB :: 40.9318 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.5411 HA :: 4.7042 HB2 :: 2.7842 HB3 :: 2.6347 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 118.9432 Ave N Shift Values>> N :: 120.65(3.86) SRO Rule Breaks>> (CA > CB : 0.9989) 1.T22 Overall: Mistyped Typing: Mistyped SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 G 0.18 K 0.16 R 0.02 C Shift Assignments>> CA :: 34.4430(A) CB :: 41.9199(A) CG2 :: 49.7785(A) Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 7.8413 HA :: 4.3805 HB :: 4.2843 HG21 :: 1.2365 HG22 :: 1.2365 HG23 :: 1.2365 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 112.3965 Ave N Shift Values>> N :: 115.42(4.75) SRO Rule Breaks>> (CA > CG2 : 0.9994) (CB > CG2 : 1.0000) 1.L23 Overall: Anomalous Typing: Suspicious SRO: Suspicious C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 R 0.25 G 0.25 C Shift Assignments>> CA :: 27.0941(A) CB :: 42.5382 CG :: 27.0551 CD1 :: 25.0616 CD2 :: 51.1998(A) Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 8.1699 HA :: 4.4252 HB2 :: 1.6543 HG :: 1.6551 HD11 :: 0.8576 HD12 :: 0.8576 HD13 :: 0.8576 HD21 :: 0.8561 HD22 :: 0.8561 HD23 :: 0.8561 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.0899 Ave N Shift Values>> N :: 121.86(3.9) SRO Rule Breaks>> (CA > CB : 0.9997) (CA > CD2 : 0.9996) (CB > CD2 : 0.9996) 1.G24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.6 L 0.21 R 0.09 C 0.04 D 0.02 Y 0.01 C Shift Assignments>> CA :: 44.6383 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.0586 HA2 :: 4.0522 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.9635 Ave N Shift Values>> N :: 109.67(3.87) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 2 #Clerical: 0 #Suspicious: 0 #Anomalous: 4 #Mistyped: 18 #Indeterminable: 0 Typing Results: #Consistent: 2 #Suspicious: 4 #Mistyped: 18 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 4 #Suspicious: 20 C Shift Results: #Consistent: 32 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 46 H Shift Results: #Consistent: 152 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 24 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K1 Typing: Suspicious 1.K1 CA = 28.3826(A), Expected = 56.95, Std = 2.2000, ChiSquare = 1.4849e-38 1.K1 SRO Rule Break>> CA > CB : 1 1.I2 Typing: Mistyped 1.I2 CA = 33.2123(A), Expected = 61.61, Std = 2.6800, ChiSquare = 3.1048e-26 1.I2 CG2 = 45.2705(A), Expected = 17.53, Std = 1.3600, ChiSquare = 0.0000e+00 1.I2 CD1 = 40.6225(A), Expected = 13.43, Std = 1.6700, ChiSquare = 1.3046e-59 1.I2 SRO Rule Break>> CA > CB : 1 1.I2 SRO Rule Break>> CA > CG2 : 1 1.I2 SRO Rule Break>> CA > CD1 : 0.998828353837141 1.I2 SRO Rule Break>> CB > CG2 : 0.998860398860399 1.I2 SRO Rule Break>> CB > CD1 : 0.997048406139315 1.I2 SRO Rule Break>> CG1 > CG2 : 0.99435736677116 1.I2 SRO Rule Break>> CG1 > CD1 : 0.993514915693904 1.V3 Typing: Mistyped 1.V3 CA = 33.8377(A), Expected = 62.49, Std = 2.8600, ChiSquare = 1.2668e-23 1.V3 CG1 = 48.2281(A), Expected = 21.49, Std = 1.3600, ChiSquare = 4.7130e-86 1.V3 CG2 = 48.4400(A), Expected = 21.26, Std = 1.5600, ChiSquare = 5.5131e-68 1.V3 SRO Rule Break>> CA > CG1 : 0.999566348655681 1.V3 SRO Rule Break>> CA > CG2 : 1 1.V3 SRO Rule Break>> CB > CG1 : 0.998683055311677 1.V3 SRO Rule Break>> CB > CG2 : 0.999532710280374 1.S4 Typing: Mistyped 1.S4 CA = 29.1086(A), Expected = 58.72, Std = 2.0700, ChiSquare = 2.0357e-46 1.S4 CB = 36.5225(A), Expected = 63.80, Std = 1.4800, ChiSquare = 7.4453e-76 1.C5 Typing: Mistyped 1.C5 CA = 31.8584(A), Expected = 58.30, Std = 3.3300, ChiSquare = 2.0150e-15 1.R6 Typing: Mistyped 1.R6 CA = 30.6710(A), Expected = 56.77, Std = 2.3100, ChiSquare = 1.3383e-29 1.R6 SRO Rule Break>> CA > CB : 0.99954954954955 1.R6 SRO Rule Break>> CA > CD : 1 1.I7 Typing: Mistyped 1.I7 CA = 36.4094(A), Expected = 61.61, Std = 2.6800, ChiSquare = 5.2924e-21 1.I7 CG2 = 41.5301(A), Expected = 17.53, Std = 1.3600, ChiSquare = 1.0706e-69 1.I7 CD1 = 46.0053(A), Expected = 13.43, Std = 1.6700, ChiSquare = 9.7309e-85 1.I7 SRO Rule Break>> CA > CB : 1 1.I7 SRO Rule Break>> CA > CG2 : 1 1.I7 SRO Rule Break>> CA > CD1 : 0.998828353837141 1.I7 SRO Rule Break>> CB > CG2 : 0.998860398860399 1.I7 SRO Rule Break>> CB > CD1 : 0.997048406139315 1.I7 SRO Rule Break>> CG1 > CG2 : 0.99435736677116 1.I7 SRO Rule Break>> CG1 > CD1 : 0.993514915693904 1.C8 Typing: Mistyped 1.C8 CA = 30.6688(A), Expected = 58.30, Std = 3.3300, ChiSquare = 1.0618e-16 1.C8 SRO Rule Break>> CA > CB : 1 1.K9 Typing: Suspicious 1.K9 CA = 30.6809(A), Expected = 56.95, Std = 2.2000, ChiSquare = 7.2784e-33 1.K9 SRO Rule Break>> CA > CE : 0.999493414387031 1.D11 Typing: Mistyped 1.D11 CA = 24.8368(A), Expected = 54.69, Std = 2.0300, ChiSquare = 5.8984e-49 1.D11 SRO Rule Break>> CA > CB : 0.998947737635917 1.H12 Typing: Mistyped 1.H12 CA = 25.9907(A), Expected = 56.52, Std = 2.3100, ChiSquare = 7.0799e-40 1.H12 CD2 = 44.3704(A), Expected = 120.49, Std = 3.4200, ChiSquare = 0.0000e+00 1.H12 CE1 = 25.6125(A), Expected = 137.71, Std = 2.1200, ChiSquare = 0.0000e+00 1.H12 SRO Rule Break>> CA > CB : 1 1.H12 SRO Rule Break>> CE1 > CA : 1 1.H12 SRO Rule Break>> CE1 > CB : 1 1.H12 SRO Rule Break>> CE1 > CD2 : 0.991666666666667 1.W13 Typing: Mistyped 1.W13 CA = 28.7436(A), Expected = 57.66, Std = 2.5800, ChiSquare = 3.7291e-29 1.W13 CD1 = 42.0288(A), Expected = 126.51, Std = 1.8300, ChiSquare = 0.0000e+00 1.W13 CE3 = 36.8314(A), Expected = 120.43, Std = 1.7900, ChiSquare = 0.0000e+00 1.W13 CZ2 = 30.7281(A), Expected = 114.26, Std = 1.1200, ChiSquare = 0.0000e+00 1.W13 CZ3 = 38.0334(A), Expected = 121.35, Std = 1.5300, ChiSquare = 0.0000e+00 1.W13 CH2 = 40.9008(A), Expected = 123.86, Std = 1.4200, ChiSquare = 0.0000e+00 1.W13 SRO Rule Break>> CA > CB : 1 1.T14 Typing: Mistyped 1.T14 CA = 37.9867(A), Expected = 62.22, Std = 2.5900, ChiSquare = 8.2432e-21 1.T14 CB = 42.0043(A), Expected = 69.73, Std = 1.6300, ChiSquare = 6.9674e-65 1.T14 CG2 = 50.8598(A), Expected = 21.55, Std = 1.1100, ChiSquare = 0.0000e+00 1.T14 SRO Rule Break>> CA > CG2 : 0.999449642267474 1.T14 SRO Rule Break>> CB > CG2 : 1 1.T15 Typing: Mistyped 1.T15 CA = 35.6174(A), Expected = 62.22, Std = 2.5900, ChiSquare = 9.4942e-25 1.T15 CB = 40.8783(A), Expected = 69.73, Std = 1.6300, ChiSquare = 4.1612e-70 1.T15 CG2 = 50.7432(A), Expected = 21.55, Std = 1.1100, ChiSquare = 0.0000e+00 1.T15 SRO Rule Break>> CA > CG2 : 0.999449642267474 1.T15 SRO Rule Break>> CB > CG2 : 1 1.R16 Typing: Mistyped 1.R16 CA = 26.0313(A), Expected = 56.77, Std = 2.3100, ChiSquare = 2.1135e-40 1.R16 SRO Rule Break>> CA > CB : 0.99954954954955 1.R16 SRO Rule Break>> CA > CG : 0.999257609502598 1.R16 SRO Rule Break>> CA > CD : 1 1.C17 Typing: Mistyped 1.C17 CA = 30.8889(A), Expected = 58.30, Std = 3.3300, ChiSquare = 1.8479e-16 1.C17 SRO Rule Break>> CA > CB : 1 1.P18 Typing: Mistyped 1.P18 CA = 35.8773(A), Expected = 63.33, Std = 1.5200, ChiSquare = 6.4656e-73 1.P18 SRO Rule Break>> CA > CD : 0.997572815533981 1.Y19 Typing: Mistyped 1.Y19 CA = 28.8963(A), Expected = 58.13, Std = 2.5100, ChiSquare = 2.3798e-31 1.Y19 CD2 = 49.2004(A), Expected = 132.73, Std = 1.3000, ChiSquare = 0.0000e+00 1.Y19 CE2 = 34.1221(A), Expected = 117.90, Std = 1.1800, ChiSquare = 0.0000e+00 1.Y19 SRO Rule Break>> CA > CB : 0.998620689655172 1.Y19 SRO Rule Break>> CE2 > CB : 1 1.K20 Typing: Suspicious 1.K20 CA = 30.6971(A), Expected = 56.95, Std = 2.2000, ChiSquare = 7.9520e-33 1.K20 CG = 52.0289(A), Expected = 24.89, Std = 1.1300, ChiSquare = 0.0000e+00 1.K20 SRO Rule Break>> CA > CG : 1 1.D21 Typing: Mistyped 1.D21 CA = 26.9945(A), Expected = 54.69, Std = 2.0300, ChiSquare = 2.2191e-42 1.D21 SRO Rule Break>> CA > CB : 0.998947737635917 1.T22 Typing: Mistyped 1.T22 CA = 34.4430(A), Expected = 62.22, Std = 2.5900, ChiSquare = 7.7931e-27 1.T22 CB = 41.9199(A), Expected = 69.73, Std = 1.6300, ChiSquare = 2.8753e-65 1.T22 CG2 = 49.7785(A), Expected = 21.55, Std = 1.1100, ChiSquare = 0.0000e+00 1.T22 SRO Rule Break>> CA > CG2 : 0.999449642267474 1.T22 SRO Rule Break>> CB > CG2 : 1 1.L23 Typing: Suspicious 1.L23 CA = 27.0941(A), Expected = 55.62, Std = 2.1300, ChiSquare = 6.6944e-41 1.L23 CD2 = 51.1998(A), Expected = 24.05, Std = 1.7000, ChiSquare = 2.0523e-57 1.L23 SRO Rule Break>> CA > CB : 0.999742135121196 1.L23 SRO Rule Break>> CA > CD2 : 0.999623210248681 1.L23 SRO Rule Break>> CB > CD2 : 0.999613750482812